2-(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 577450
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C19H29N5O2/c1-3-22(4-2)13-16-11-20-18-17(12-21-24(18)14-16)19(26)23-8-5-15(6-9-23)7-10-25/h11-12,14-15,25H,3-10,13H2,1-2H3
• InChIKey: LLKOIHFCVCCGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethanol
• 别名: 2-[1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidin-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0733511
• LogD (pH = 7.4): -0.31292394
• Log P: 0.751253
• 摩尔折射率: 113.9056 cm^3
• 极化性: 38.751415 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.94
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7